2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C32H38N6O4 — CID 59762083

IUPAC2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1nccc(NCC(O)COc2ccc(C)cc2C)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O
InChIInChI=1S/C32H38N6O4/c1-19-5-6-28(20(2)13-19)42-18-23(39)16-34-25-7-10-33-31(41-4)29(25)30-35-26-14-21-17-38(22-8-11-37(3)12-9-22)32(40)24(21)15-27(26)36-30/h5-7,10,13-15,22-23,39H,8-9,11-12,16-18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyPEWVJYKRBHJJMF-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.15
Rot. Bonds9

About 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 59762083) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID59762083
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1nccc(NCC(O)COc2ccc(C)cc2C)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O
InChIInChI=1S/C32H38N6O4/c1-19-5-6-28(20(2)13-19)42-18-23(39)16-34-25-7-10-33-31(41-4)29(25)30-35-26-14-21-17-38(22-8-11-37(3)12-9-22)32(40)24(21)15-27(26)36-30/h5-7,10,13-15,22-23,39H,8-9,11-12,16-18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyPEWVJYKRBHJJMF-UHFFFAOYSA-N
XLogP4.15
TPSA115.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 59762083) is 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1nccc(NCC(O)COc2ccc(C)cc2C)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O.
What is the InChIKey of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is PEWVJYKRBHJJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-19-5-6-28(20(2)13-19)42-18-23(39)16-34-25-7-10-33-31(41-4)29(25)30-35-26-14-21-17-38(22-8-11-37(3)12-9-22)32(40)24(21)15-27(26)36-30/h5-7,10,13-15,22-23,39H,8-9,11-12,16-18H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 570.69 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methoxy-3-pyridinyl]-6-(1-methylpiperidin-4-yl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 59762083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).